CID 130335

Nonacosane-6,8-diol

Structural Information

Molecular Formula
C29H60O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O
InChI
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3
InChIKey
DAGYDJHSDMRWJX-UHFFFAOYSA-N
Compound name
nonacosane-6,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

440.45932 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.46660 230.0
[M+Na]+ 463.44854 226.2
[M-H]- 439.45204 223.0
[M+NH4]+ 458.49314 225.8
[M+K]+ 479.42248 220.1
[M+H-H2O]+ 423.45658 221.6
[M+HCOO]- 485.45752 233.6
[M+CH3COO]- 499.47317 235.7
[M+Na-2H]- 461.43399 221.3
[M]+ 440.45877 237.6
[M]- 440.45987 237.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe